3-(2-methylbutanoyloxy)propane-1-sulfonate

C8H15O5S- — CID 23528100

IUPAC3-(2-methylbutanoyloxy)propane-1-sulfonate
SMILESCCC(C)C(=O)OCCCS(=O)(=O)[O-]
InChIInChI=1S/C8H16O5S/c1-3-7(2)8(9)13-5-4-6-14(10,11)12/h7H,3-6H2,1-2H3,(H,10,11,12)/p-1
InChIKeyJWPIVXGELZMXRD-UHFFFAOYSA-M
MW223.27 g/mol
LogP0.51
Rot. Bonds6

About 3-(2-methylbutanoyloxy)propane-1-sulfonate

3-(2-methylbutanoyloxy)propane-1-sulfonate (PubChem CID 23528100) has the molecular formula C8H15O5S- and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(2-methylbutanoyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2-methylbutanoyloxy)propane-1-sulfonate
PubChem CID23528100
Molecular FormulaC8H15O5S-
Molecular Weight223.27 g/mol
Exact Mass223.06
IUPAC Name3-(2-methylbutanoyloxy)propane-1-sulfonate
SMILESCCC(C)C(=O)OCCCS(=O)(=O)[O-]
InChIInChI=1S/C8H16O5S/c1-3-7(2)8(9)13-5-4-6-14(10,11)12/h7H,3-6H2,1-2H3,(H,10,11,12)/p-1
InChIKeyJWPIVXGELZMXRD-UHFFFAOYSA-M
XLogP0.51
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutanoyloxy)propane-1-sulfonate?
The IUPAC name of 3-(2-methylbutanoyloxy)propane-1-sulfonate (CID 23528100) is 3-(2-methylbutanoyloxy)propane-1-sulfonate.
What is the SMILES notation for 3-(2-methylbutanoyloxy)propane-1-sulfonate?
The canonical SMILES for 3-(2-methylbutanoyloxy)propane-1-sulfonate is CCC(C)C(=O)OCCCS(=O)(=O)[O-].
What is the InChIKey of 3-(2-methylbutanoyloxy)propane-1-sulfonate?
The InChIKey is JWPIVXGELZMXRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O5S/c1-3-7(2)8(9)13-5-4-6-14(10,11)12/h7H,3-6H2,1-2H3,(H,10,11,12)/p-1.
What are the key properties of 3-(2-methylbutanoyloxy)propane-1-sulfonate?
3-(2-methylbutanoyloxy)propane-1-sulfonate has a molecular weight of 223.27 g/mol, XLogP of 0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutanoyloxy)propane-1-sulfonate is sourced from PubChem (CID 23528100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).